2-Methyl-1,5-hexadiene
PubChem CID
19965
Structure
Chemical Safety
Molecular Formula
Synonyms
- 2-METHYL-1,5-HEXADIENE
- 4049-81-4
- 2-Methylhexa-1,5-diene
- 1,5-Hexadiene, 2-methyl-
- 2-Methyldiallyl
Molecular Weight
96.17 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-25
Chemical Structure Depiction
2-methylhexa-1,5-diene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
SLQMKNPIYMOEGB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=C)CCC=C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C7H12
Computed by PubChem 2.2 (PubChem release 2021.10.14)
27477-37-8
- 2-METHYL-1,5-HEXADIENE
- 4049-81-4
- 2-Methylhexa-1,5-diene
- 1,5-Hexadiene, 2-methyl-
- 2-Methyldiallyl
- 5-Methyldiallyl
- P8XEZ338QB
- EINECS 223-751-8
- NSC-66540
- 27477-37-8
- DTXSID00193502
- CH2=C(CH3)CH2CH2CH=CH2
- NSC 66540
- NSC66540
- sym-Vinylisopropenylethane
- UNII-P8XEZ338QB
- DTXCID70115993
- 2-Methyl-1,5-hexadiene, 97%
- AKOS015912573
- M0339
- NS00030802
- D91319
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
96.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
96.093900383 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
96.093900383 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
7
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
70.1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Standard non-polar
669 , 671
Semi-standard non-polar
662.1 , 666.7 , 668.7 , 668.7 , 661 , 661 , 663 , 663 , 665
NIST Number
227625
Library
Main library
Total Peaks
60
m/z Top Peak
81
m/z 2nd Highest
55
m/z 3rd Highest
39
Thumbnail
NIST Number
154634
Library
Replicate library
Total Peaks
61
m/z Top Peak
55
m/z 2nd Highest
81
m/z 3rd Highest
39
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Pictogram(s)
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)
ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Flam. Liq. 2 (100%)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=SLQMKNPIYMOEGB-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/2-Methyl-1,5-hexadienehttps://commonchemistry.cas.org/detail?cas_rn=4049-81-4
- ChemIDplus2-Methyl-1,5-hexadienehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=00040498142-Methyl-1,5-hexadienehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0027477378ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSTox2-Methylhexa-1,5-dienehttps://comptox.epa.gov/dashboard/DTXSID00193502CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice2-methylhexa-1,5-dienehttps://echa.europa.eu/substance-information/-/substanceinfo/100.021.5932-Methyl-1,5-hexadienehttps://echa.europa.eu/substance-information/-/substanceinfo/100.151.6992-methylhexa-1,5-diene (EC: 223-751-8)https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/664222-Methyl-1,5-hexadiene (EC: 622-977-8)https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/156298
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking2-METHYL-1,5-HEXADIENEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/P8XEZ338QB
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law1,5-Hexadiene, 2-methyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase1,5-HEXADIENE, 2-METHYL-https://spectrabase.com/spectrum/HuDsUjxrwyh1,5-HEXADIENE, 2-METHYL-https://spectrabase.com/spectrum/6PBWbyaCunW2-METHYL-1,5-HEXADIENEhttps://spectrabase.com/spectrum/1ZuoSP3wbsm2-Methyl-1,5-hexadienehttps://spectrabase.com/spectrum/CWjxMEVNptZ2-methyl-1,5-hexadienehttps://spectrabase.com/spectrum/HhHtDiN8WUO2-Methyl-1,5-hexadienehttps://spectrabase.com/spectrum/4vGDWukjuGR2-METHYL-1,5-HEXADIENEhttps://spectrabase.com/spectrum/CQxOzadmb0N2-Methyl-1,5-hexadienehttps://spectrabase.com/spectrum/HBZRLLkBc2N1,5-HEXADIENE, 2-METHYL-,https://spectrabase.com/spectrum/68gpTAXbLlk2-Methyl-1,5-hexadienehttps://spectrabase.com/spectrum/9qMikYag706
- Springer Nature
- SpringerMaterials2-methyl-1,5-hexadienehttps://materials.springer.com/substanceprofile/docs/smsid_fnhqzcfjytmywizt
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata2-Methylhexa-1,5-dienehttps://www.wikidata.org/wiki/Q83066247
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403382700https://pubchem.ncbi.nlm.nih.gov/substance/403382700
CONTENTS